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MMsINC code: MMs03532727

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1cc(ccc1)C1N(Cc2ccccc2)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C23H18N2O4/c26-18-8-4-7-17(13-18)20-19(21(27)16-9-11-24-12-10-16)22(28)23(29)25(20)14-15-5-2-1-3-6-15/h1-13,19-20,26H,14H2/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.496 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -3.90875	SlogP: 3.3008	Reactive groups: 0

Topological Properties
Globularity: 0.212514	Sterimol/B1: 3.28465	Sterimol/B2: 3.55338	Sterimol/B3: 4.77869
Sterimol/B4: 7.50982	Sterimol/L: 13.9703

Surface and Volume Properties
Accessible surface: 553.891	Positive charged surface: 351.792	Negative charged surface: 202.1	Volume: 357.375
Hydrophobic surface: 380.539	Hydrophilic surface: 173.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03532726
PUBCHEM-ZINC06080083